CORINA - Fast Generation of High-Quality 3D Molecular Models

CORINA is a fast and powerful 3D structure generator for small and medium sized, typically drug-like molecules. Its robustness, comprehensiveness, speed and performance makes CORINA a perfect application to convert large chemical datasets or databases.

CORINA matured through a series of versions during the past decades and has become the recognized world-wide gold standard in industry and academia to generate 3D molecular models of high quality. Currently, CORINA is used by Symyx, NCI/NIH and most major pharmaceutical and chemical companies to convert their 2D structures into 3D.

Features & Functionality

Features Description
Input file format
  • SD/RDfile, SMILES, SYBYL MOL/MOL2, MacroModel, Maestro, CTX file
Output file format
  • SD/RDfile, SYBYL, MOL/MOL2, PDB, MacroModel, Maestro, CIF, CTX file
Conformer generation
  • Generates a single, high-quality and low-energy conformation (default)
  • Optionally generates multiple conformations for ring systems
Stereo information
  • Handles properly stereochemical information (atoms of up to a coordination number of 6)
  • Optionally generates stereoisomers
Structure control
  • Includes optional structure clean-up and standardization features
  • Canocicalizes structures internally to ensure atom numbering-independent conformations (optional)
  • Removes small fragments in records, such as solvents or counterions (optionally)
  • Neutralizes formal charges (optionally)
  • Orients structures as a function of their principal moments of inertia (optional)
Speed and reliability
  • Handles a broad range of organic chemistry and organometallic compounds with atoms of up to a coordination number of 6
  • Processes the NCI Open Database (version May 2012) with 265,242 small to medium-sized molecules in less than one hour on a 2.0 GHz workstation (14 ms per structure)
  • Processes the NCI Open Database (version May 2012) with 265,242 small to medium-sized molecules with a conversion rate of 99.5%

User Interface

  • Command line interface supporting batch mode
  • Component for BIOVIA Pipeline Pilot
  • Java-based graphical user interface CORINA.direct to trigger the command line version (including a molecule editor and a 3D structure viewer)

Screenshot

screenshot CORINA.direct

System Requirements

  • Microsoft Windows XP/Vista/7 (win32)
  • Linux Kernel 2.6 32bit (64bit on request)
  • Mac OS X 10.9 (Intel only) on request

Additional Info

Downloadable PDFs

Slide Show

CORINA - 3D Structure Generation

Online Demonstration

CORINA can be tested free of charge online.

Evaluation Version

A demo version is available on request free of charge. Please register in our Download Area.